REMARK Name = BDB021598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.760 0.814 0.141 0.00 0.00 +0.040 A ATOM 2 C LIG 1 -3.026 0.553 1.300 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -1.759 -0.061 1.246 0.00 0.00 +0.133 A ATOM 4 O LIG 1 -1.252 -0.225 2.502 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 -0.036 -0.932 2.668 0.00 0.00 +0.248 C ATOM 6 C LIG 1 1.094 -0.293 1.883 0.00 0.00 +0.149 C ATOM 7 N LIG 1 1.194 -0.906 0.571 0.00 0.00 -0.292 N ATOM 8 C LIG 1 0.111 -1.040 -0.291 0.00 0.00 +0.250 C ATOM 9 O LIG 1 0.208 -1.679 -1.343 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.210 -0.398 0.001 0.00 0.00 +0.078 A ATOM 11 C LIG 1 -1.963 -0.100 -1.163 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -3.220 0.505 -1.100 0.00 0.00 +0.014 A ENDROOT BRANCH 1 14 ATOM 13 O LIG 1 -5.144 2.526 0.891 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -5.078 1.472 0.264 0.00 0.00 +0.247 C ATOM 15 N LIG 1 -6.176 0.862 -0.313 0.00 0.00 -0.297 N ATOM 16 C LIG 1 -7.487 1.481 -0.220 0.00 0.00 +0.112 C ATOM 17 C LIG 1 -8.430 0.535 -0.964 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -7.734 -0.825 -0.875 0.00 0.00 +0.011 C ATOM 19 C LIG 1 -8.248 -1.462 0.424 0.00 0.00 +0.005 C ATOM 20 C LIG 1 -9.458 -0.639 0.868 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -9.770 0.304 -0.286 0.00 0.00 +0.005 C ATOM 22 C LIG 1 -6.250 -0.482 -0.870 0.00 0.00 +0.112 C ENDBRANCH 1 14 BRANCH 7 23 ATOM 23 C LIG 1 2.540 -1.195 0.055 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 3.362 0.076 -0.240 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 O LIG 1 2.703 0.891 -1.218 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 3.419 1.390 -1.660 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 4.768 -0.296 -0.763 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 5.525 0.889 -1.233 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 6.759 0.478 -1.938 0.00 0.00 +0.120 C ATOM 30 C LIG 1 7.884 0.019 -1.034 0.00 0.00 -0.030 A ATOM 31 C LIG 1 7.947 0.434 0.310 0.00 0.00 -0.042 A ATOM 32 C LIG 1 9.019 0.025 1.114 0.00 0.00 +0.004 A ATOM 33 C LIG 1 10.033 -0.773 0.585 0.00 0.00 +0.000 A ATOM 34 C LIG 1 9.982 -1.170 -0.749 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.836 1.264 0.902 0.00 0.00 +0.051 C ATOM 36 C LIG 1 8.916 -0.774 -1.556 0.00 0.00 +0.005 A ATOM 37 C LIG 1 5.890 1.837 -0.164 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 7 23 TORSDOF 6